The Mo (100) surface was investigated by using an environment-dependent tight-binding model. The predicted reconstruction pattern was similar to that observed in diffraction experiments. The driving mechanism underlying the surface reconstruction was investigated and the role of the electronic structure was discussed.

Reconstruction of the Mo(100) Surface - a Tight-Binding Study. H.Haas, C.Z.Wang, K.M.Ho, M.Fähnle, C.Elsässer: Surface Science, 2000, 457[1-2], L397-403